[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(4-methylpiperidin-1-yl)-3-nitro-benzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 4-(4-methylpiperidin-1-yl)-3-nitro-benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 4-(4-methyl-1-piperidyl)-3-nitro-benzoate CAS Name: 4-(4-methyl-1-piperidinyl)-3-nitrobenzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate Traditional Name: 4-(4-methylpiperidino)-3-nitro-benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C21H29N3O5 MolecularWeight: 403.47206

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1CCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H29N3O5/c1-16-8-12-22(13-9-16)18-7-6-17(14-19(18)24(27)28)21(26)29-15-20(25)23-10-4-2-3-5-11-23/h6-7,14,16H,2-5,8-13,15H2,1H3